6-chloro-9-(oxan-2-yl)-2-(2-phenylethynyl)-8-thiophen-2-ylpurine

C22H17ClN4OS — CID 169004312

IUPAC6-chloro-9-(oxan-2-yl)-2-(2-phenylethynyl)-8-thiophen-2-ylpurine
SMILESClc1nc(C#Cc2ccccc2)nc2c1nc(-c1cccs1)n2C1CCCCO1
InChIInChI=1S/C22H17ClN4OS/c23-20-19-22(25-17(24-20)12-11-15-7-2-1-3-8-15)27(18-10-4-5-13-28-18)21(26-19)16-9-6-14-29-16/h1-3,6-9,14,18H,4-5,10,13H2
InChIKeyJVJOYIOCWTXPTD-UHFFFAOYSA-N
MW420.93 g/mol
LogP5.31
Rot. Bonds2

About 6-chloro-9-(oxan-2-yl)-2-(2-phenylethynyl)-8-thiophen-2-ylpurine

6-chloro-9-(oxan-2-yl)-2-(2-phenylethynyl)-8-thiophen-2-ylpurine (PubChem CID 169004312) has the molecular formula C22H17ClN4OS and a molecular weight of 420.93 g/mol. Its IUPAC name is 6-chloro-9-(oxan-2-yl)-2-(2-phenylethynyl)-8-thiophen-2-ylpurine.

Molecular Properties

Compound Name6-chloro-9-(oxan-2-yl)-2-(2-phenylethynyl)-8-thiophen-2-ylpurine
PubChem CID169004312
Molecular FormulaC22H17ClN4OS
Molecular Weight420.93 g/mol
Exact Mass420.08
IUPAC Name6-chloro-9-(oxan-2-yl)-2-(2-phenylethynyl)-8-thiophen-2-ylpurine
SMILESClc1nc(C#Cc2ccccc2)nc2c1nc(-c1cccs1)n2C1CCCCO1
InChIInChI=1S/C22H17ClN4OS/c23-20-19-22(25-17(24-20)12-11-15-7-2-1-3-8-15)27(18-10-4-5-13-28-18)21(26-19)16-9-6-14-29-16/h1-3,6-9,14,18H,4-5,10,13H2
InChIKeyJVJOYIOCWTXPTD-UHFFFAOYSA-N
XLogP5.31
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.93
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-iodo-9-(oxan-2-yl)-8-thiophen-2-ylpurine
CID 169004647
6-chloro-2-(furan-2-yl)-9-(oxan-2-yl)-8-(2-phenylethynyl)purine
CID 169004666
(2R,3R,4R)-2-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolane-3,4-diol
CID 174158598
[(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate
CID 169004432
[(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-dec-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate
CID 169004573
9-(oxan-2-yl)-8-(2-phenylethynyl)-6-phenylsulfanylpurine
CID 134840059
6-chloro-8-methyl-9-[(2R)-oxan-2-yl]purine
CID 129389721
5-[6-chloro-8-hex-1-ynyl-9-(oxan-2-yl)purin-2-yl]-1,3-thiazole
CID 169004532
3-(oxan-2-ylmethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3000170
2,6-dichloro-8-(1-ethoxyethenyl)-9-(oxan-2-yl)purine
CID 86615924
5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine
CID 134455317
4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole
CID 3915883

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-(oxan-2-yl)-2-(2-phenylethynyl)-8-thiophen-2-ylpurine?
The IUPAC name of 6-chloro-9-(oxan-2-yl)-2-(2-phenylethynyl)-8-thiophen-2-ylpurine (CID 169004312) is 6-chloro-9-(oxan-2-yl)-2-(2-phenylethynyl)-8-thiophen-2-ylpurine.
What is the SMILES notation for 6-chloro-9-(oxan-2-yl)-2-(2-phenylethynyl)-8-thiophen-2-ylpurine?
The canonical SMILES for 6-chloro-9-(oxan-2-yl)-2-(2-phenylethynyl)-8-thiophen-2-ylpurine is Clc1nc(C#Cc2ccccc2)nc2c1nc(-c1cccs1)n2C1CCCCO1.
What is the InChIKey of 6-chloro-9-(oxan-2-yl)-2-(2-phenylethynyl)-8-thiophen-2-ylpurine?
The InChIKey is JVJOYIOCWTXPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4OS/c23-20-19-22(25-17(24-20)12-11-15-7-2-1-3-8-15)27(18-10-4-5-13-28-18)21(26-19)16-9-6-14-29-16/h1-3,6-9,14,18H,4-5,10,13H2.
What are the key properties of 6-chloro-9-(oxan-2-yl)-2-(2-phenylethynyl)-8-thiophen-2-ylpurine?
6-chloro-9-(oxan-2-yl)-2-(2-phenylethynyl)-8-thiophen-2-ylpurine has a molecular weight of 420.93 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-(oxan-2-yl)-2-(2-phenylethynyl)-8-thiophen-2-ylpurine is sourced from PubChem (CID 169004312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).